N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

C21H22BrN3O3 — CID 1104267

IUPACN-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)/N=N/c2c(O)n(C)c3ccc(Br)cc23)c1
InChIInChI=1S/C21H22BrN3O3/c1-12(2)15-7-5-13(3)9-18(15)28-11-19(26)23-24-20-16-10-14(22)6-8-17(16)25(4)21(20)27/h5-10,12,27H,11H2,1-4H3/b24-23+
InChIKeyNQXKGTOSZUXOQV-WCWDXBQESA-N
MW444.33 g/mol
LogP5.77
Rot. Bonds5

About N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide

N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (PubChem CID 1104267) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
PubChem CID1104267
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC NameN-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)/N=N/c2c(O)n(C)c3ccc(Br)cc23)c1
InChIInChI=1S/C21H22BrN3O3/c1-12(2)15-7-5-13(3)9-18(15)28-11-19(26)23-24-20-16-10-14(22)6-8-17(16)25(4)21(20)27/h5-10,12,27H,11H2,1-4H3/b24-23+
InChIKeyNQXKGTOSZUXOQV-WCWDXBQESA-N
XLogP5.77
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-hydroxyindol-3-ylidene)azamethyl]-2-phenoxypropanamide
CID 4090679
N'-[(3Z)-1-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-(2-methylphenoxy)acetohydrazide
CID 3559565
N'-(5-bromo-2-oxo-3-indolyl)-2-(2,6-dimethylphenoxy)acetohydrazide
CID 1517574
(Z)-N'-(1-benzyl-5-bromo-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5r)
CID 137179341
(Z)-N'-(5-bromo-1-(4-bromobenzyl)-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5t)
CID 137179343
2-(2,4-dimethylphenoxy)-N-[(E)-(2-oxo-1-prop-2-enylindol-3-ylidene)amino]acetamide
CID 1216112
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxamide
CID 156009488
N'-{(3Z)-5-bromo-1-[(4-methylpiperazin-1-yl)methyl]-2-oxo-1,2-dihydro-3H-indol-3-ylidene}-2-(2,6-dimethylphenoxy)acetohydrazide
CID 3822051
2-(4-Methoxyphenoxy)-N-[(Z)-(1-methyl-2-oxo-indolin-3-ylidene)amino]acetamide
CID 788848
(E)-2-(2-isopropyl-5-methylphenoxy)-N'-(1-(morpholinomethyl)-2-oxoindolin-3-ylidene)acetohydrazide
CID 1905495
(E)-N'-(5-bromo-1-((diethylamino)methyl)-2-oxoindolin-3-ylidene)-2-(4-methoxyphenyl)acetohydrazide
CID 1906506
(E)-N'-(1-butyl-5-methoxy-2-oxoindolin-3-ylidene)-2-(o-tolyloxy)acetohydrazide
CID 2133928

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide (CID 1104267) is N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is Cc1ccc(C(C)C)c(OCC(=O)/N=N/c2c(O)n(C)c3ccc(Br)cc23)c1.
What is the InChIKey of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
The InChIKey is NQXKGTOSZUXOQV-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-12(2)15-7-5-13(3)9-18(15)28-11-19(26)23-24-20-16-10-14(22)6-8-17(16)25(4)21(20)27/h5-10,12,27H,11H2,1-4H3/b24-23+.
What are the key properties of N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide?
N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide has a molecular weight of 444.33 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-hydroxy-1-methylindol-3-yl)imino-2-(5-methyl-2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 1104267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).